General Characteristics
2D structure
NatID 1326
Common Name NatID_1326
Molecular Formula C28H38O10
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 534.246 g/mol
Other names 885052-02-8

 

Representations
Smiles C[C@@]1(O)C(=O)O[C@H]2[C@H]3O[C@@]4(O)C[C@H]5[C@@H](C[C@@H](O)[C@@]6(O)CC=CC(=O)[C@]56C)[C@@H]5CC[C@@](O)([C@@H]3CO[C@]21C)[C@]54C
Inchi InChI=1S/C28H38O10/c1-22-15-11-28(35)23(2)14(13(15)10-18(30)27(22,34)8-5-6-17(22)29)7-9-26(23,33)16-12-36-25(4)20(19(16)38-28)37-21(31)24(25,3)32/h5-6,13-16,18-20,30,32-35H,7-12H2,1-4H3/t13-,14-,15-,16+,18+,19-,20-,22-,23-,24+,25+,26+,27-,28-/m0/s1
Inchi Key XEAAJBKYSLGTCI-OQYGMWPDSA-N
3D Structure

 

Calculated Properties
clogP -0.03
TPSA 162.98
HBD 5
HBA 10
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 38
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
9653 Jaborosa rotacea No Very High Nicotra, V. E., Ramacciotti, N. S., Gil, R. R., Oberti, J. C., Feresin, G. E., Guerrero, C. A., Baggio, R. F., Garland, M. T., & Burton, G. (2006). Phytotoxic Withanolides from Jaborosa rotacea. Journal of Natural Products, 69(5), 783–789. https://doi.org/10.1021/np0600090

 

Bioassay ID NPASS ID Target Activity type Activity